A1JCK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C2 | sing | 1.81Å | 1.83Å | |
| C2 | C3 | sing | 1.51Å | 1.52Å | |
| C3 | N4 | sing | 1.35Å | 1.35Å | |
| N4 | C5 | sing | 1.40Å | 1.42Å | |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.42Å | Aromatic |
| C7 | C8 | doub | 1.41Å | 1.42Å | Aromatic |
| C8 | C9 | sing | 1.36Å | 1.37Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.36Å | 1.37Å | Aromatic |
| C11 | C12 | doub | 1.40Å | 1.42Å | Aromatic |
| C12 | C13 | sing | 1.41Å | 1.41Å | Aromatic |
| C13 | C14 | doub | 1.36Å | 1.37Å | Aromatic |
| C3 | O15 | doub | 1.21Å | 1.22Å | |
| C14 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | C7 | sing | 1.42Å | 1.42Å | Aromatic |
| C2 | H2B | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N4 | H4 | sing | 0.97Å | 1.00Å | |
| S1 | H1 | sing | 1.35Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S1 | C2 | C3 | 108.4° | 109.5° |
| S1 | C2 | H2B | 109.7° | 109.5° |
| S1 | C2 | H2A | 109.7° | 109.5° |
| C2 | S1 | H1 | 102.0° | 103.0° |
| C2 | C3 | N4 | 115.3° | 120.0° |
| C2 | C3 | O15 | 120.9° | 120.0° |
| C3 | C2 | H2B | 109.7° | 109.5° |
| C3 | C2 | H2A | 109.7° | 109.5° |
| C3 | N4 | C5 | 127.5° | 120.0° |
| N4 | C3 | O15 | 123.9° | 120.0° |
| C3 | N4 | H4 | 116.2° | 120.0° |
| N4 | C5 | C6 | 123.0° | 119.7° |
| N4 | C5 | C14 | 117.0° | 119.7° |
| C5 | N4 | H4 | 116.3° | 120.0° |
| C5 | C6 | C7 | 120.8° | 119.5° |
| C6 | C5 | C14 | 119.6° | 120.7° |
| C5 | C6 | H6 | 119.6° | 120.2° |
| C6 | C7 | C8 | 122.4° | 121.2° |
| C6 | C7 | C12 | 119.0° | 119.4° |
| C7 | C6 | H6 | 119.6° | 120.3° |
| C7 | C8 | C9 | 120.8° | 119.6° |
| C8 | C7 | C12 | 118.7° | 119.4° |
| C7 | C8 | H8 | 119.6° | 120.2° |
| C8 | C9 | C10 | 120.7° | 121.0° |
| C9 | C8 | H8 | 119.6° | 120.2° |
| C8 | C9 | H9 | 119.7° | 119.5° |
| C9 | C10 | C11 | 120.6° | 121.0° |
| C9 | C10 | H10 | 119.7° | 119.5° |
| C10 | C9 | H9 | 119.7° | 119.5° |
| C10 | C11 | C12 | 120.8° | 119.7° |
| C11 | C10 | H10 | 119.7° | 119.5° |
| C10 | C11 | H11 | 119.6° | 120.1° |
| C11 | C12 | C13 | 122.9° | 121.1° |
| C11 | C12 | C7 | 118.5° | 119.3° |
| C12 | C11 | H11 | 119.6° | 120.2° |
| C12 | C13 | C14 | 120.9° | 119.9° |
| C13 | C12 | C7 | 118.6° | 119.5° |
| C12 | C13 | H13 | 119.6° | 120.1° |
| C13 | C14 | C5 | 121.1° | 121.0° |
| C14 | C13 | H13 | 119.6° | 120.0° |
| C13 | C14 | H14 | 119.4° | 119.5° |
| C5 | C14 | H14 | 119.4° | 119.5° |
| H2B | C2 | H2A | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C2 | C3 | H2B | 119.8° | 120.0° |
| S1 | C2 | C3 | H2A | 119.8° | 120.0° |
| S1 | C2 | C3 | N4 | 153.3° | 180.0° |
| S1 | C2 | C3 | O15 | 27.0° | 0.1° |
| S1 | C2 | H2B | H2A | 120.5° | 120.0° |
| C2 | C3 | N4 | O15 | 179.7° | 179.9° |
| C2 | C3 | N4 | C5 | 172.3° | 174.7° |
| C3 | C2 | H2B | H2A | 120.5° | 120.0° |
| C2 | C3 | N4 | H4 | 7.7° | 5.3° |
| C3 | C2 | S1 | H1 | 11.5° | 180.0° |
| C3 | N4 | C5 | H4 | 180.0° | 179.9° |
| C3 | N4 | C5 | C6 | 1.5° | 146.4° |
| C3 | N4 | C5 | C14 | 171.8° | 33.9° |
| N4 | C3 | C2 | H2B | 86.8° | 60.0° |
| N4 | C3 | C2 | H2A | 33.5° | 60.0° |
| N4 | C5 | C6 | C14 | 173.1° | 179.7° |
| N4 | C5 | C6 | C7 | 173.0° | 179.7° |
| N4 | C5 | C14 | C13 | 173.3° | 179.7° |
| C5 | N4 | C3 | O15 | 8.0° | 5.3° |
| N4 | C5 | C6 | H6 | 7.0° | 0.3° |
| N4 | C5 | C14 | H14 | 6.7° | 0.3° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 178.7° | 180.0° |
| C6 | C5 | C14 | C13 | 0.2° | 0.0° |
| C5 | C6 | C7 | C12 | 0.2° | 0.0° |
| C6 | C5 | C14 | H14 | 179.8° | 180.0° |
| C6 | C5 | N4 | H4 | 178.5° | 33.6° |
| C6 | C7 | C8 | C12 | 178.9° | 180.0° |
| C6 | C7 | C8 | C9 | 178.6° | 180.0° |
| C6 | C7 | C12 | C11 | 178.7° | 179.9° |
| C6 | C7 | C12 | C13 | 0.3° | 0.0° |
| C7 | C6 | C5 | C14 | 0.1° | 0.0° |
| C6 | C7 | C8 | H8 | 1.4° | 0.0° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.2° | 0.0° |
| C8 | C7 | C12 | C11 | 0.2° | 0.1° |
| C8 | C7 | C12 | C13 | 178.6° | 179.9° |
| C8 | C7 | C6 | H6 | 1.3° | 0.1° |
| C7 | C8 | C9 | H9 | 179.8° | 180.0° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.1° | 0.1° |
| C9 | C8 | C7 | C12 | 0.2° | 0.0° |
| C8 | C9 | C10 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.0° | 0.1° |
| C9 | C10 | C11 | H11 | 180.0° | 180.0° |
| C10 | C9 | C8 | H8 | 179.9° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 178.4° | 180.0° |
| C10 | C11 | C12 | C7 | 0.1° | 0.1° |
| C11 | C10 | C9 | H9 | 179.9° | 180.0° |
| C11 | C12 | C13 | C7 | 178.4° | 179.9° |
| C11 | C12 | C13 | C14 | 178.5° | 179.9° |
| C12 | C11 | C10 | H10 | 180.0° | 180.0° |
| C11 | C12 | C13 | H13 | 1.5° | 0.1° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C5 | 0.1° | 0.1° |
| C13 | C12 | C11 | H11 | 1.6° | 0.1° |
| C12 | C13 | C14 | H14 | 179.9° | 180.0° |
| C13 | C14 | C5 | H14 | 180.0° | 179.9° |
| C14 | C13 | C12 | C7 | 0.2° | 0.1° |
| O15 | C3 | C2 | H2B | 92.9° | 120.0° |
| O15 | C3 | C2 | H2A | 146.8° | 120.1° |
| O15 | C3 | N4 | H4 | 172.0° | 174.8° |
| C14 | C5 | C6 | H6 | 179.9° | 180.0° |
| C5 | C14 | C13 | H13 | 179.9° | 180.0° |
| C14 | C5 | N4 | H4 | 8.2° | 146.0° |
| C12 | C7 | C6 | H6 | 179.8° | 180.0° |
| C7 | C12 | C11 | H11 | 179.9° | 180.0° |
| C7 | C12 | C13 | H13 | 179.8° | 180.0° |
| C12 | C7 | C8 | H8 | 179.8° | 180.0° |
| H2B | C2 | S1 | H1 | 108.3° | 60.0° |
| H2A | C2 | S1 | H1 | 131.4° | 60.0° |
| H10 | C10 | C11 | H11 | 0.0° | 0.1° |
| H10 | C10 | C9 | H9 | 0.1° | 0.1° |
| H13 | C13 | C14 | H14 | 0.1° | 0.1° |
| H8 | C8 | C9 | H9 | 0.2° | 0.1° |
